1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 841184
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C2CCCCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H28N4O/c29-24(22-18-10-6-12-20(18)26-27-22)28-14-13-17-16-9-4-5-11-19(16)25-21(17)23(28)15-7-2-1-3-8-15/h4-5,9,11,15,23,25H,1-3,6-8,10,12-14H2,(H,26,27)
• InChIKey: ITRIPRBACGZJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-cyclohexyl-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 13.879568
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.690223
• LogD (pH = 7.4): 4.6902266
• Log P: 4.690227
• 摩尔折射率: 115.4593 cm^3
• 极化性: 44.53618 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.91
• LOG S: -6.81
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2